CID 53414478

2-(3-ethynylphenoxy)acetic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C#CC1=CC(=CC=C1)OCC(=O)O
InChI
InChI=1S/C10H8O3/c1-2-8-4-3-5-9(6-8)13-7-10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKey
IJBSVEMPEQNUHU-UHFFFAOYSA-N
Compound name
2-(3-ethynylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.04735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.054626 137.3
[M+Na]+ 199.036568 147.5
[M-H]- 175.040074 138.5
[M+NH4]+ 194.081173 154.6
[M+K]+ 215.010508 143.9
[M+H-H2O]+ 159.044610 126.0
[M+HCOO]- 221.045551 154.4
[M+CH3COO]- 235.061201 185.8
[M+Na-2H]- 197.022016 141.6
[M]+ 176.04680142 133.0
[M]- 176.04789858 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.